ethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxylate

C19H16Cl2N2O2 — CID 58760952

IUPACethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C19H16Cl2N2O2/c1-3-25-19(24)17-12(2)18(13-8-10-14(20)11-9-13)23(22-17)16-7-5-4-6-15(16)21/h4-11H,3H2,1-2H3
InChIKeyQPLJIDSPMBWBNG-UHFFFAOYSA-N
MW375.26 g/mol
LogP5.33
Rot. Bonds4

About ethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxylate

ethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxylate (PubChem CID 58760952) has the molecular formula C19H16Cl2N2O2 and a molecular weight of 375.26 g/mol. Its IUPAC name is ethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxylate
PubChem CID58760952
Molecular FormulaC19H16Cl2N2O2
Molecular Weight375.26 g/mol
Exact Mass374.06
IUPAC Nameethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C19H16Cl2N2O2/c1-3-25-19(24)17-12(2)18(13-8-10-14(20)11-9-13)23(22-17)16-7-5-4-6-15(16)21/h4-11H,3H2,1-2H3
InChIKeyQPLJIDSPMBWBNG-UHFFFAOYSA-N
XLogP5.33
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.26
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxylate (CID 58760952) is ethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of ethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxylate?
The InChIKey is QPLJIDSPMBWBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O2/c1-3-25-19(24)17-12(2)18(13-8-10-14(20)11-9-13)23(22-17)16-7-5-4-6-15(16)21/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxylate?
ethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxylate has a molecular weight of 375.26 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxylate is sourced from PubChem (CID 58760952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).